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LiCa3(ZnH3)2

Alexandria ALEX

Alex-ID: agm090214191 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCa3(ZnH3)2
Alex-ID
agm090214191
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
143.72
ų
Cell a
5.1171
Å
Cell b
5.1171
Å
Cell c
6.3380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa3(ZnH3)2
Li
1.00 · 8.3%
Ca
3.00 · 25.0%
Zn
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-34.6286
eV
Raw total energy
-34.6286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7923
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_162_spg164

Decomposition

Li2CaZn9 Li3Zn4 LiH CaH2

Computed at

2025-05-27 18:49:53

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090214191).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm090214191
data_agm090214191
_cell_length_a     5.11710
_cell_length_b     5.11710
_cell_length_c     6.33797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.72401
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.34756 1.00000
  Ca2 Ca 0.66667 0.33333 0.65244 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.88667 1.00000
  Zn2 Zn 0.66667 0.33333 0.11333 1.00000
  H1 H 0.17160 0.34319 0.67439 1.00000
  H2 H 0.82840 0.65681 0.32561 1.00000
  H3 H 0.65681 0.82840 0.67439 1.00000
  H4 H 0.34319 0.17160 0.32561 1.00000
  H5 H 0.17160 0.82840 0.67439 1.00000
  H6 H 0.82840 0.17160 0.32561 1.00000
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